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| CAS No.: | 909122-50-5 |
|---|---|
| Name: | 3-chloro-4-ethoxy-2-fluorophenylboronic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H9BClFO3 |
| Molecular Weight: | 218.42 |
| Synonyms: | Boronic acid, (3-chloro-4-ethoxy-2-fluorophenyl)- (9CI); |
| Density: | 1.349 g/cm3 |
| Boiling Point: | 342.779 °C at 760 mmHg |
| Flash Point: | 161.107 °C |
| Appearance: | White Powder |
| PSA: | 49.69000 |
| LogP: | 0.55760 |
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Specification
The 3-Chloro-4-ethoxy-2-fluorophenylboronic acid, with the CAS registry number 909122-50-5, is also known as Boronic acid, (3-chloro-4-ethoxy-2-fluorophenyl)- (9CI). This chemical's molecular formula is C8H9BClFO3 and molecular weight is 218.42. What's more, its systematic name is (3-chloro-4-ethoxy-2-fluoro-phenyl)boronic acid.
Physical properties of 3-Chloro-4-ethoxy-2-fluorophenylboronic acid are: (1)ACD/LogP: 2.306; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.30; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 33.13; (6)ACD/BCF (pH 7.4): 23.04; (7)ACD/KOC (pH 5.5): 425.73; (8)ACD/KOC (pH 7.4): 296.08; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 49.224 cm3; (15)Molar Volume: 161.875 cm3; (16)Polarizability: 19.514×10-24cm3; (17)Surface Tension: 43.15 dyne/cm; (18)Density: 1.349 g/cm3; (19)Flash Point: 161.107 °C; (20)Enthalpy of Vaporization: 61.906 kJ/mol; (21)Boiling Point: 342.779 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(c(c1F)Cl)OCC)(O)O
(2)Std. InChI: InChI=1S/C8H9BClFO3/c1-2-14-6-4-3-5(9(12)13)8(11)7(6)10/h3-4,12-13H,2H2,1H3
(3)Std. InChIKey: BSNGRABEOSVUSC-UHFFFAOYSA-N